BDF User manual
- Installation and Operation
- Installation instructions
- Cmake compile BDF
- 1. Intel FORTRAN compiler and GNU GCC / G + + compiler are mixed, linked to MKL math library, and OpenMP parallel support
- 2. GNU compiler gfortran/gcc/g++, links to MKL mathematical libraries, OpenMP parallel support
- 3. Intel compiler ifort/icc/icpc, linking MKL mathematical libraries, OpenMP parallel support
- 4 Compile bdfpro and require to generate HZW license file
- Program operation
- Input and output formats
- Quick Start
- First example RHF calculation for H2O molecules
- Gaussian basis set
- Exchange-dependent generalized functions supported by BDF
- Self-consistent field methods: Hartree-Fock and Kohn-Sham
- Restricted Hartree-Fock Method
- Unrestricted Hartree-Fock method
- Restricted open-shell Hartree-Fock method
- RKS, UKS, and ROKS Calculations
- Kohn-Sham calculations based on RS heterogeneous generalizations
- Exact exchange term and correlation term components for custom heterogeneous generalized functions, double heterogeneous generalized functions
- Dispersion correction for weak interactions
- Improving the accuracy of integration lattice points for Kohn-Sham calculations
- Symmetry and molecular point groups
- Other techniques for self-consistent field calculations
- Initial Guesses for Self-Consistent Field Calculations
- Reading in the initial guess orbitals
- Extending small basis group convergence orbits to large basis group initial guesses
- Calculation of excited states by the maximum occupation of molecular orbitals (mom) method
- Handling Non-Convergence of Self-Consistent Field Calculations
- Acceleration algorithms for self-consistent field calculations
- iOI-SCF calculation for large systems and the FLMO method
- Time-dependent Density Generalized Function Theory
- Closed-shell system calculations:R-TDDFT
- Calculation of the open-shell layer system:U-TDDFT
- Open-shell system: X-TDDFT (also called SA-TDDFT)
- Calculation of the triplet excited state using the closed-shell singlet state as the reference state
- Spin-flip TDDFT calculation
- Calculation of UV-Vis and XAS spectra by iVI method
- Plotting of absorption spectra with Gaussian widening
- Excited State Structure Optimization
- Spin-orbit coupling calculation based on sf-X2C-TDDFT-SOC
- SOECP-TDDFT-SOC based spin-orbit coupling calculations
- Calculation of first-order non-adiabatic coupling matrix elements (fo-NACME)
- Definitization of the excited states
- Nuclear magnetic resonance shielding constants
- Relativistic effects
- QM/MM Combination Approach
- Structural Optimization and Frequency Calculation
- Base state optimization: Optimization of monochloromethane( \(\ce{CH3Cl}\) )at the B3LYP/def2-SV(P) level
- Frequency calculation: Resonant frequencies and thermochemical quantities of \(\ce{CH3Cl}\) in the equilibrium structure
- Transition State Optimization: Transition State Optimization and Frequency Calculation for HCN/HNC Heterogeneous Reactions
- Restricted Structural Optimization
- Optimization of the conical intersection (CI) and the minimum energy intersection point (MECP)
- Geometric Optimization Frequently Asked Questions
- Solvation models
- Point charge model
- Wave function analysis and single-electron properties
- Simple input
- 简洁输入关键词
- 方法/泛函/基组 、 泛函/基组 、 方法/基组 必选参数
- hamilton 参数类型: 字符串,可选参数
- SOC 参数类型: Bool,可选参数
- unit 参数类型: 字符串,可选参数
- spinmulti 参数类型: 整数,可选参数
- charge 参数类型: 整数,可选参数
- SpinAdapt
- NAC 参数类型: Bool,可选参数
- opt 参数类型: Bool,可选参数
- opt+freq 参数类型: Bool,可选参数
- ts+freq 参数类型: Bool,可选参数
- freq 参数类型: Bool,可选参数
- scan 参数类型: Bool,可选参数
- scan+opt 参数类型: Bool,可选参数
- MPEC+COSX 参数类型: Bool,可选参数
- RI 参数类型: Bool,可选参数
- 简洁输入关键词
- 图形界面
- Module Functions
- 分子自动分片,FLMO和iOI计算 - AUTOFRAG模块
- 对称性及预处理 - COMPASS模块
- Basis 参数类型:字符串
- Basis-block 参数类型:字符串
- MPEC+COSX 参数类型:Bool型
- RI-J 、 RI-K 、 RI-C 参数类型:字符串
- Geometry 参数类型:字符串数组
- Restart 参数类型:Bool型
- Group 参数类型:字符串
- Nosymm 参数类型:Bool型
- Norotate 参数类型:Bool型
- Unit 参数类型:字符串
- Skeleton 参数类型:Bool型
- Saorb 参数类型:Bool型
- Extcharge 参数类型:Bool型
- Thresh 参数类型:字符串
- Uncontract 参数类型:Bool型
- Primitive 参数类型:Bool型
- Check 参数类型:Bool型
- 单、双电子积分计算 - XUANYUAN模块
- Hartree-Fock及Kohn-Sham自洽场计算 - SCF模块
- RHF / UHF / ROHF 参数类型:Βοοl型
- RKS / UKS / ROKS 参数类型:Βοοl型
- Charge 参数类型:整数
- Spinmulti 参数类型:整数
- Occupy 参数类型:整数数组
- Alpha 参数类型:整数数组
- Beta 参数类型:整数数组
- Guess 参数类型:字符串
- Mixorb 参数类型:整数/浮点数组
- DFT 参数类型:字符串
- D3 参数类型:Bool型
- FACEX 参数类型:浮点型
- FACCO 参数类型:浮点型
- RSOMEGA / RS 参数类型:浮点型
- NPTRAD 参数类型:整型
- NPTANG 参数类型:整型
- Grid 参数类型:字符串
- Gridtype 参数类型:整型
- Partitiontype 参数类型:整型
- Numinttype 参数类型:整型
- NosymGrid 参数类型:Bool型
- DirectGrid / NoDirectGrid 参数类型:Bool型
- NoGridSwitch 参数类型:Bool型
- ThreshRho & ThreshBSS 参数类型:浮点型
- MPEC+COSX 参数类型:Bool型
- Coulpot 参数类型:整型
- Coulpotlmax 参数类型:整型
- Coulpottol 参数类型:整型
- MPEC 参数类型:Bool型
- COSX 参数类型:Bool型
- Maxiter 参数类型:整型
- Vshift 参数类型:浮点型
- Damp 参数类型:浮点型
- ThrEne 参数类型:浮点型
- ThrDen 参数类型:浮点型
- ThreshConv 参数类型:浮点型
- NoDiis 参数类型:Bool型
- MaxDiis 参数类型:整型
- SMH 参数类型:Bool型
- NoSMH 参数类型:Bool型
- Smeartemp 参数类型:浮点型
- Sylv 参数类型:Bool型
- Iviop 参数类型:整型
- Blkiop 参数类型:整型
- Print 参数类型:整型
- IprtMo 参数类型:整型
- Noscforb 参数类型:Bool型
- Pyscforb 参数类型:Bool型
- Molden 参数类型:Bool型
- Reled 参数类型:整型
- Checklin 参数类型:Bool型
- Tollin 参数类型:浮点型
- Iaufbau 参数类型:整型
- IfPair & hpalpha & hpbeta 参数类型:整型
- Pinalpha & Pinbeta 参数类型:整型
- 含时密度泛函 - TDDFT模块
- Imethod 参数类型:整型
- Isf 参数类型:整型
- Itda 参数类型:整型
- Ialda 参数类型:整型
- Itest & icorrect 参数类型:整型
- iact & elw & eup 参数类型:整型,浮点型,浮点型
- Idiag 参数类型:整型
- Aokxc 参数类型:Bool型
- Iguess 参数类型:整型
- Itrans 参数类型:整型
- Crit_e 参数类型:浮点型
- Crit_vec 参数类型:浮点型
- Iroot 参数类型:整型
- Nroot 参数类型:整型数组
- Iwindow 参数类型:浮点数组
- Maxld 参数类型:整型
- Istore 参数类型:整型
- Nprt 参数类型:整型
- Cdthrd 参数类型:浮点型
- Nfiles 参数类型:整型
- Isoc 参数类型:整型
- Ifgs 参数类型:整型
- Imatsoc 参数类型:整型数组
- Imatrsf 参数类型:整型
- Imatrso 参数类型:整型数组
- Ntoanalyze 参数类型:整型数组
- Memjkop 参数类型:整型
- Imemshrink 参数类型:整型
- 分子结构优化 - BDFOPT模块
- Solver 参数类型:整型
- Maxcycle 参数类型:整型
- TolGrad 参数类型:浮点型
- TolEne 参数类型:浮点型
- TolStep 参数类型:浮点型
- IOpt 参数类型:整型
- Trust 参数类型:浮点型
- Update 参数类型:整型
- ICoord 参数类型:整型
- ILine 参数类型:整型
- Constrain 参数类型:整数数列
- Hess 参数类型:字符串
- ReCalcHess 参数类型:整型
- NumHessStep 参数类型:浮点型
- ReadHess 参数类型:Bool型
- RestartHess 参数类型:Bool型
- NDeg 参数类型:整型
- Temp 参数类型:浮点型
- Press 参数类型:浮点型
- Scale 参数类型:浮点型
- Hartree-Fock Gradient - GRAD Module
- DFT/TDDFT Gradient and Response Properties - RESP Module
- Iprt parameter type: integer
- NOrder parameter type: integer
- Geom parameter type: Bool type
- NFiles parameter type: integer
- Imethod parameter type: integer
- Ignore parameter type: integer
- IRep & IRoot parameter type: integer
- JahnTeller Parameter type: String
- Line parameter type: Bool type
- Quad parameter type: Bool type
- Fnac parameter type: Bool type
- Single parameter type: Bool type
- States parameter type: integer数组
- Double parameter type: Bool type
- Pairs parameter type: integer数组
- Noresp parameter type: Bool type
- Energy and Charge Transfer - ELECOUP Module
- Molecular orbital localization - LOCALMO module
- Boys parameter type: Bool type
- Mboys parameter type: Integer type
- Pipek parameter type: Bool type
- Mulliken parameter type: Bool type
- Lowdin parameter type: Bool type
- Jacobi parameter type: Bool type
- Trust parameter type: Bool type
- Hybridboys parameter type: Integer type
- Hybridthre parameter type: floating point
- Thresh parameter type: floating point
- Tailcut parameter type: floating point
- Threshpop parameter type: floating point
- Maxcycle parameter type: Integer type
- Rohfloc parameter type: Bool type
- orbital parameter type: string
- Orbread parameter type: Bool type
- Flmo parameter type: Bool type
- Frozocc parameter type: Integer type
- Frozvir parameter type: Integer type
- Analyze parameter type: Bool type
- Iapair parameter type: floating point
- Directgrid parameter type: Bool type
- Nolmocls parameter type: Integer type
- Nolmovir parameter type: Integer type
- Moprt parameter type: Integer type
- Different Basis Set Expansion Tracks - EXPANDMO Module
- Møller–Plesset Second Order Perturbation - MP2 Module
- Nuclear magnetic shielding constant calculation - NMR module
- 算例说明
- 示例1:计算SCF能量梯度、结构优化
- 示例2:自动识别对称性&指认对称性
- 示例3:DFT计算
- 示例4:检验非阿贝尔群和骨架矩阵法
- 示例5:开壳层体系
- 示例6:势能面扫描
- 示例7:基于双电子积分Cholesky分解的SCF计算
- 示例8:基于RI-J的DFT计算
- 示例9:计算电荷转移,库仑和交换积分
- 示例10:阿贝尔群对称结构的TD-DFT梯度计算
- 示例11:DFT基态梯度计算
- 示例12:非阿贝尔群对称性下进行TD-DFT梯度的计算
- 示例13:基于TDDFT的非绝热耦合计算
- 示例14:限制性结构优化以及开壳层体系的SA-TDDFT计算
- 示例15:计算自旋翻转(spin-flip)的TDA
- 示例16:iOI计算(基于分片方法的大体系SCF计算)
- 示例17:双杂化泛函基态单点能计算
- Applications
- Frequently Asked Questions
- Restart an interrupted computing task?
- How is BDF referenced?
- False excitation energy/complex excitation energy problem for TDDFT calculations
- Available Memory and Computational Efficiency of J and K Operators for TDDFT
- Calculating segmentation fault with available stack area memory
- OpenMP Parallel Computing
- OpenMP’s stack area memory size
- Intel 2018 Edition Fortran Compiler
- SCF non-convergence
- SCF energy is far below the expected value (more than 1 Hartree below the expected value) or SCF energy is displayed as a string of asterisks
- How to use custom base groups
- Citation Notes
- References